To achieve a comprehensive evaluation of candidate drugs in terms of both biological activity and ADMET properties, this study proposes a two-stage predictive framework based on Quantitative Structure-Activity Relationship (QSAR) modeling integrated ...
Non-Hodgkin's lymphoma (NHL) is a prevalent hematological malignancy that includes a variety of B-cell and T-cell proliferations. The S1P (sphingosine-1-phosphate) pathway, involved in cell survival, proliferation, and migration, plays a critical rol...
Pesticides are essential for crop protection, but their potential toxicity poses significant environmental and health risks. Although numerous toxicological studies have been conducted, accurately predicting pesticide phytotoxicity remains challengin...
Understanding a drug's plasma half-life is essential in guiding dosage regimens and optimizing therapeutic outcomes, particularly in the early stages of drug development. By using published pharmacokinetic data from Food Animal Residue Avoidance Data...
Journal of computer-aided molecular design
Nov 12, 2025
Deep generative models may detect novel compounds with favourable features, exhibiting chemical design potential. Traditional single-stage variational autoencoders (VAEs) lack validity, uniqueness, and biologically meaningful distribution alignment. ...
Journal of chemical information and modeling
Nov 6, 2025
Increasing concerns regarding prolonged antibiotic usage have spurred the search for alternative treatments. Antimicrobial peptides (AMPs), first discovered in the 1980s, have exhibited significant potential against a broad range of bacteria. Short-s...
Journal of computer-aided molecular design
Nov 4, 2025
Antimicrobial resistance (AMR) remains a global health crisis, necessitating the development of novel therapeutics against multidrug-resistant pathogens. In this study, ten (10) hybrid imine-benzalacetophenone derivatives (7a-7j), incorporating pyrid...
Journal of chemical information and modeling
Oct 31, 2025
The stable adsorption behavior of ionic liquid lubricants at metal interfaces is a key mechanism for achieving their excellent friction-reducing and antiwear properties. This study employs a research strategy that combines high-throughput molecular d...
Journal of computer-aided molecular design
Oct 24, 2025
Accurate prediction of a drug molecule's toxicity is a critical step in pharmaceutical research, offering the potential to reduce experimental costs, mitigate adverse effects, and accelerate drug development. Traditional computational methods often r...
Journal of computer-aided molecular design
Oct 24, 2025
To address limitations of conventional Quantitative Structure-Activity Relationship (QSAR) descriptors in capturing molecular electronic and spatial complexity, we developed a high-dimensional framework using three-dimensional electron density featur...
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